Byounghak Lee

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We describe the design and implementation of KSSOLV, a MATLAB toolbox for solving a class of nonlinear eigenvalue problems known as the <i>Kohn-Sham equations</i>. These types of problems arise in electronic structure calculations, which are nowadays essential for studying the microscopic quantum mechanical properties of molecules, solids, and other(More)
— We present a new linearly scaling three-dimensional fragment (LS3DF) method for large scale ab initio electronic structure calculations. LS3DF is based on a divide-and-conquer approach, which incorporates a novel patching scheme that effectively cancels out the artificial boundary effects due to the subdivision of the system. As a consequence, the LS3DF(More)
It is widely accepted that low dimensionality of semiconductor heterostructures and nanostructures can significantly improve their thermoelectric efficiency. However, what is less well understood is the precise role of electronic and lattice transport coefficients in the improvement. We differentiate and analyze the electronic and lattice contributions to(More)
The Linearly Scaling three-dimensional fragment (LS3DF) method is an O(N) ab initio electronic structure method for large-scale nano material simulations. It is a divide-and-conquer approach with a novel patching scheme that effectively cancels out the artificial boundary effects, which exist in all divide-and-conquer schemes. This method has made ab initio(More)
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